LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.79139 5.79139 5.79139 Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000222921 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 194243.936722195 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 21.5283 ghost atom cutoff = 21.5283 binsize = 10.7642, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.5283 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1492.8095 -1492.8095 -1563.389 -1563.389 273.15 273.15 194243.94 194243.94 388.10548 388.10548 1000 -1401.3396 -1401.3396 -1473.8791 -1473.8791 280.73536 280.73536 208202.66 208202.66 -39.964358 -39.964358 Loop time of 44.7918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.929 ns/day, 12.442 hours/ns, 22.326 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.136 | 44.136 | 44.136 | 0.0 | 98.54 Neigh | 0.28488 | 0.28488 | 0.28488 | 0.0 | 0.64 Comm | 0.13148 | 0.13148 | 0.13148 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22453 | 0.22453 | 0.22453 | 0.0 | 0.50 Other | | 0.01477 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8623 ave 8623 max 8623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790546 ave 790546 max 790546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790546 Ave neighs/atom = 395.273 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1401.3396 -1401.3396 -1473.8791 -1473.8791 280.73536 280.73536 208202.66 208202.66 -39.964358 -39.964358 2000 -1415.2538 -1415.2538 -1487.4476 -1487.4476 279.39756 279.39756 206908.2 206908.2 -33.525201 -33.525201 Loop time of 43.3444 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.040 hours/ns, 23.071 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.761 | 42.761 | 42.761 | 0.0 | 98.65 Neigh | 0.32585 | 0.32585 | 0.32585 | 0.0 | 0.75 Comm | 0.09025 | 0.09025 | 0.09025 | 0.0 | 0.21 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.36 Other | | 0.0132 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796092 ave 796092 m791248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791248 Ave neighs/atom = 395.624 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1385.5489 -1385.5489 -1468.9242 -1468.9242 322.67107 322.67107 208800.17 208800.17 11.151481 11.151481 3000 -1393.7861 -1393.7861 -1473.4102 -1473.4102 308.15369 308.15369 207817.76 207817.76 34.136929 34.136929 Loop time of 42.63 on 1 procs for 1000 steps with 2000 atoms Performance: 2.027 ns/day, 11.842 hours/ns, 23.458 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.019 | 42.019 | 42.019 | 0.0 | 98.57 Neigh | 0.3043 | 0.3043 | 0.3043 | 0.0 | 0.71 Comm | 0.089725 | 0.089725 | 0.089725 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17286 | 0.17286 | 0.17286 | 0.0 | 0.41 Other | | 0.04363 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8565 ave 8565 max 8565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791994 ave 791994 max 791994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791994 Ave neighs/atom = 395.997 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1393.7861 -1393.7861 -1473.4102 -1473.4102 308.15369 308.15369 207817.76 207817.76 34.136929 34.136929 4000 -1392.7456 -1392.7456 -1471.875 -1471.875 306.23909 306.23909 208843.24 208843.24 -34.549006 -34.549006 Loop time of 44.8345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.927 ns/day, 12.454 hours/ns, 22.304 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.176 | 44.176 | 44.176 | 0.0 | 98.53 Neigh | 0.32075 | 0.32075 | 0.32075 | 0.0 | 0.72 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22428 | 0.22428 | 0.22428 | 0.0 | 0.50 Other | | 0.01355 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 783996 ave 783996 max 783996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783996 Ave neighs/atom = 391.998 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1392.7456 -1392.7456 -1471.875 -1471.875 306.23909 306.23909 208843.24 208843.24 -34.549006 -34.549006 5000 -1388.7992 -1388.7992 -1469.675 -1469.675 312.99791 312.99791 209685.87 209685.87 -72.502827 -72.502827 Loop time of 43.5818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.982 ns/day, 12.106 hours/ns, 22.945 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.924 | 42.924 | 42.924 | 0.0 | 98.49 Neigh | 0.40987 | 0.40987 | 0.40987 | 0.0 | 0.94 Comm | 0.089767 | 0.089767 | 0.089767 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14459 | 0.14459 | 0.14459 | 0.0 | 0.33 Other | | 0.01348 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8545 ave 8545 max 8545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788822 ave 788822 max 788822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788822 Ave neighs/atom = 394.411 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 316.425915347149, Press = -28.0311148321442 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1388.7992 -1388.7992 -1469.675 -1469.675 312.99791 312.99791 209685.87 209685.87 -72.502827 -72.502827 6000 -1388.7935 -1388.7935 -1470.6996 -1470.6996 316.98514 316.98514 208075.58 208075.58 45.729221 45.729221 Loop time of 42.183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.706 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.419 | 41.419 | 41.419 | 0.0 | 98.19 Neigh | 0.35258 | 0.35258 | 0.35258 | 0.0 | 0.84 Comm | 0.090498 | 0.090498 | 0.090498 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28775 | 0.28775 | 0.28775 | 0.0 | 0.68 Other | | 0.0336 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8611 ave 8611 max 8611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789728 ave 789728 max 789728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789728 Ave neighs/atom = 394.864 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.83375692869, Press = -8.6909449134279 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1388.7935 -1388.7935 -1470.6996 -1470.6996 316.98514 316.98514 208075.58 208075.58 45.729221 45.729221 7000 -1389.1251 -1389.1251 -1471.2182 -1471.2182 317.70878 317.70878 208129.48 208129.48 33.834909 33.834909 Loop time of 43.1853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.996 hours/ns, 23.156 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.483 | 42.483 | 42.483 | 0.0 | 98.37 Neigh | 0.37068 | 0.37068 | 0.37068 | 0.0 | 0.86 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18744 | 0.18744 | 0.18744 | 0.0 | 0.43 Other | | 0.03353 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8637 ave 8637 max 8637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788616 ave 788616 max 788616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788616 Ave neighs/atom = 394.308 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.433192196573, Press = -4.74936925698153 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1389.1251 -1389.1251 -1471.2182 -1471.2182 317.70878 317.70878 208129.48 208129.48 33.834909 33.834909 8000 -1390.8189 -1390.8189 -1471.863 -1471.863 313.64877 313.64877 208702.47 208702.47 -16.498727 -16.498727 Loop time of 43.4032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.040 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.678 | 42.678 | 42.678 | 0.0 | 98.33 Neigh | 0.33709 | 0.33709 | 0.33709 | 0.0 | 0.78 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23412 | 0.23412 | 0.23412 | 0.0 | 0.54 Other | | 0.03366 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787826 ave 787826 max 787826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787826 Ave neighs/atom = 393.913 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.108473274752, Press = -2.70701501115912 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1390.8189 -1390.8189 -1471.863 -1471.863 313.64877 313.64877 208702.47 208702.47 -16.498727 -16.498727 9000 -1390.7073 -1390.7073 -1472.2084 -1472.2084 315.41745 315.41745 207340.35 207340.35 87.355427 87.355427 Loop time of 43.1637 on 1 procs for 1000 steps with 2000 atoms Performance: 2.002 ns/day, 11.990 hours/ns, 23.168 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.544 | 42.544 | 42.544 | 0.0 | 98.56 Neigh | 0.36902 | 0.36902 | 0.36902 | 0.0 | 0.85 Comm | 0.070153 | 0.070153 | 0.070153 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 0.39 Other | | 0.01339 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8543 ave 8543 max 8543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793686 ave 793686 max 793686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793686 Ave neighs/atom = 396.843 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.051871410077, Press = -2.63857291593418 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1390.7073 -1390.7073 -1472.2084 -1472.2084 315.41745 315.41745 207340.35 207340.35 87.355427 87.355427 10000 -1389.4651 -1389.4651 -1471.6104 -1471.6104 317.91084 317.91084 209771.83 209771.83 -83.197392 -83.197392 Loop time of 43.8359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.177 hours/ns, 22.812 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.169 | 43.169 | 43.169 | 0.0 | 98.48 Neigh | 0.40513 | 0.40513 | 0.40513 | 0.0 | 0.92 Comm | 0.07022 | 0.07022 | 0.07022 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12806 | 0.12806 | 0.12806 | 0.0 | 0.29 Other | | 0.06339 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8544 ave 8544 max 8544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 782782 ave 782782 max 782782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782782 Ave neighs/atom = 391.391 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.240548281428, Press = -3.00984396085298 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1389.4651 -1389.4651 -1471.6104 -1471.6104 317.91084 317.91084 209771.83 209771.83 -83.197392 -83.197392 11000 -1391.1628 -1391.1628 -1468.9711 -1468.9711 301.12615 301.12615 209465.86 209465.86 -69.310266 -69.310266 Loop time of 40.1127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.154 ns/day, 11.142 hours/ns, 24.930 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.525 | 39.525 | 39.525 | 0.0 | 98.53 Neigh | 0.3546 | 0.3546 | 0.3546 | 0.0 | 0.88 Comm | 0.091452 | 0.091452 | 0.091452 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12808 | 0.12808 | 0.12808 | 0.0 | 0.32 Other | | 0.01366 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8583 ave 8583 max 8583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788806 ave 788806 max 788806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788806 Ave neighs/atom = 394.403 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.542478109069, Press = 0.010993358196815 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1391.1628 -1391.1628 -1468.9711 -1468.9711 301.12615 301.12615 209465.86 209465.86 -69.310266 -69.310266 12000 -1397.2746 -1397.2746 -1476.0492 -1476.0492 304.8661 304.8661 207027.77 207027.77 59.82256 59.82256 Loop time of 39.255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.201 ns/day, 10.904 hours/ns, 25.474 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.654 | 38.654 | 38.654 | 0.0 | 98.47 Neigh | 0.22295 | 0.22295 | 0.22295 | 0.0 | 0.57 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13808 | 0.13808 | 0.13808 | 0.0 | 0.33 Other | | 0.03382 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801016 ave 801016 max 801016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801016 Ave neighs/atom = 400.508 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.844849503159, Press = 0.449241206219857 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1424.8488 -1424.8488 -1490.8231 -1490.8231 255.32718 255.32718 205914.74 205914.74 -21.176255 -21.176255 13000 -1427.1365 -1427.1365 -1492.432 -1492.432 252.7006 252.7006 205518.04 205518.04 -5.3319786 -5.3319786 Loop time of 39.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.968 hours/ns, 25.326 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.94 | 38.94 | 38.94 | 0.0 | 98.62 Neigh | 0.25248 | 0.25248 | 0.25248 | 0.0 | 0.64 Comm | 0.070706 | 0.070706 | 0.070706 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20809 | 0.20809 | 0.20809 | 0.0 | 0.53 Other | | 0.0137 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8695 ave 8695 max 8695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802722 ave 802722 max 802722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802722 Ave neighs/atom = 401.361 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.967584849601, Press = 0.47364010536385 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1427.1365 -1427.1365 -1492.432 -1492.432 252.7006 252.7006 205518.04 205518.04 -5.3319786 -5.3319786 14000 -1427.0855 -1427.0855 -1491.4603 -1491.4603 249.13709 249.13709 205214.73 205214.73 18.552063 18.552063 Loop time of 39.5698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.183 ns/day, 10.992 hours/ns, 25.272 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.967 | 38.967 | 38.967 | 0.0 | 98.48 Neigh | 0.27073 | 0.27073 | 0.27073 | 0.0 | 0.68 Comm | 0.13047 | 0.13047 | 0.13047 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1881 | 0.1881 | 0.1881 | 0.0 | 0.48 Other | | 0.01374 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8690 ave 8690 max 8690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803288 ave 803288 max 803288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803288 Ave neighs/atom = 401.644 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.936202866327, Press = 0.53223021926533 Setting up Verlet run ... Unit style : metal Current step : 1414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1390.9704 -1390.9704 -1472.5938 -1472.5938 315.89131 315.89131 208135.96 208135.96 21.608912 21.608912 15000 -1394.2346 -1394.2346 -1475.088 -1475.088 312.91089 312.91089 207451.51 207451.51 54.490141 54.490141 Loop time of 38.6349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.236 ns/day, 10.732 hours/ns, 25.883 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.033 | 38.033 | 38.033 | 0.0 | 98.44 Neigh | 0.31072 | 0.31072 | 0.31072 | 0.0 | 0.80 Comm | 0.13029 | 0.13029 | 0.13029 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.38 Other | | 0.01353 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8626 ave 8626 max 8626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790488 ave 790488 max 790488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790488 Ave neighs/atom = 395.244 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.943614987585, Press = -1.08230957698686 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1394.2346 -1394.2346 -1475.088 -1475.088 312.91089 312.91089 207451.51 207451.51 54.490141 54.490141 16000 -1387.1961 -1387.1961 -1469.6756 -1469.6756 319.20427 319.20427 209370.98 209370.98 -40.622221 -40.622221 Loop time of 36.1455 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.040 hours/ns, 27.666 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.563 | 35.563 | 35.563 | 0.0 | 98.39 Neigh | 0.24987 | 0.24987 | 0.24987 | 0.0 | 0.69 Comm | 0.090719 | 0.090719 | 0.090719 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22864 | 0.22864 | 0.22864 | 0.0 | 0.63 Other | | 0.01373 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786204 ave 786204 max 786204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786204 Ave neighs/atom = 393.102 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.934800761118, Press = -0.8020252706555 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1387.1961 -1387.1961 -1469.6756 -1469.6756 319.20427 319.20427 209370.98 209370.98 -40.622221 -40.622221 17000 -1387.2801 -1387.2801 -1469.3407 -1469.3407 317.58298 317.58298 207038.34 207038.34 130.32547 130.32547 Loop time of 33.9949 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.443 hours/ns, 29.416 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.398 | 30.398 | 30.398 | 0.0 | 98.49 Neigh | 0.23377 | 0.23377 | 0.23377 | 0.0 | 0.76 Comm | 0.070951 | 0.070951 | 0.070951 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.47 Other | | 0.01362 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8640 ave 8640 max 8640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793238 ave 793238 max 793238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793238 Ave neighs/atom = 396.619 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.485078992856, Press = 0.247913034701941 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1402.7829 -1402.7829 -1479.9723 -1479.9723 298.73087 298.73087 207315.25 207315.25 11.768837 11.768837 18000 -1401.4092 -1401.4092 -1478.5253 -1478.5253 298.44725 298.44725 205405.52 205405.52 161.18013 161.18013 Loop time of 34.4523 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.570 hours/ns, 29.026 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.774 | 33.774 | 33.774 | 0.0 | 98.03 Neigh | 0.26591 | 0.26591 | 0.26591 | 0.0 | 0.77 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26881 | 0.26881 | 0.26881 | 0.0 | 0.78 Other | | 0.0336 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8643 ave 8643 max 8643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 799086 ave 799086 max 799086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799086 Ave neighs/atom = 399.543 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.507817357727, Press = -0.846955284195844 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1401.4092 -1401.4092 -1478.5253 -1478.5253 298.44725 298.44725 205405.52 205405.52 161.18013 161.18013 19000 -1403.1485 -1403.1485 -1479.0696 -1479.0696 293.82278 293.82278 208235.68 208235.68 -60.428195 -60.428195 Loop time of 36.6429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.179 hours/ns, 27.290 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.959 | 35.959 | 35.959 | 0.0 | 98.13 Neigh | 0.27077 | 0.27077 | 0.27077 | 0.0 | 0.74 Comm | 0.19047 | 0.19047 | 0.19047 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.46 Other | | 0.05384 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8616 ave 8616 max 8616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789408 ave 789408 max 789408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789408 Ave neighs/atom = 394.704 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.563282570117, Press = -0.484981543082347 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1403.1485 -1403.1485 -1479.0696 -1479.0696 293.82278 293.82278 208235.68 208235.68 -60.428195 -60.428195 20000 -1403.7269 -1403.7269 -1480.64 -1480.64 297.66137 297.66137 206714.48 206714.48 46.666261 46.666261 Loop time of 36.8185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.347 ns/day, 10.227 hours/ns, 27.160 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.221 | 36.221 | 36.221 | 0.0 | 98.38 Neigh | 0.28505 | 0.28505 | 0.28505 | 0.0 | 0.77 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16891 | 0.16891 | 0.16891 | 0.0 | 0.46 Other | | 0.03364 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8655 ave 8655 max 8655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796602 ave 796602 max 796602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796602 Ave neighs/atom = 398.301 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.436936988528, Press = -0.107819235014854 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1403.7269 -1403.7269 -1480.64 -1480.64 297.66137 297.66137 206714.48 206714.48 46.666261 46.666261 21000 -1400.503 -1400.503 -1478.0281 -1478.0281 300.0304 300.0304 206385.4 206385.4 91.697377 91.697377 Loop time of 35.1624 on 1 procs for 1000 steps with 2000 atoms Performance: 2.457 ns/day, 9.767 hours/ns, 28.439 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.656 | 34.656 | 34.656 | 0.0 | 98.56 Neigh | 0.27335 | 0.27335 | 0.27335 | 0.0 | 0.78 Comm | 0.070157 | 0.070157 | 0.070157 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.42 Other | | 0.01349 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795336 ave 795336 max 795336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795336 Ave neighs/atom = 397.668 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.366366934318, Press = -0.471464423947043 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1400.503 -1400.503 -1478.0281 -1478.0281 300.0304 300.0304 206385.4 206385.4 91.697377 91.697377 22000 -1406.905 -1406.905 -1480.6606 -1480.6606 285.44188 285.44188 208017.22 42.433992 42.433992 Loop time of 34.2191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.525 ns/day, 9.505 hours/ns, 29.223 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.663 | 33.663 | 33.663 | 0.0 | 98.37 Neigh | 0.28254 | 0.28254 | 0.28254 | 0.0 | 0.83 Comm | 0.069709 | 0.069709 | 0.069709 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19024 | 0.19024 | 0.19024 | 0.0 | 0.56 Other | | 0.01363 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8561 ave 8561 max 8561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790760 ave 790760 max 790760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790760 Ave neighs/atom = 395.38 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.203706454887, Press = -0.642902654970035 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1390.1114 -1390.1114 -1469.7441 -1469.7441 308.18657 308.18657 208017.22 208017.22 42.433992 42.433992 23000 -1390.5271 -1390.5271 -1473.6983 -1473.6983 321.88109 321.88109 208401.3 208401.3 2.6134324 2.6134324 Loop time of 33.7657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.559 ns/day, 9.379 hours/ns, 29.616 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.353 | 33.353 | 33.353 | 0.0 | 98.78 Neigh | 0.2389 | 0.2389 | 0.2389 | 0.0 | 0.71 Comm | 0.049649 | 0.049649 | 0.049649 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10979 | 0.10979 | 0.10979 | 0.0 | 0.33 Other | | 0.01417 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8590 ave 8590 max 8590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786248 ave 786248 max 786248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786248 Ave neighs/atom = 393.124 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.283033587832, Press = -0.825885941667643 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1390.5271 -1390.5271 -1473.6983 -1473.6983 321.88109 321.88109 208401.3 208401.3 2.6134324 2.6134324 24000 -1390.0145 -1390.0145 -1471.7146 -1471.7146 316.18783 316.18783 208511.45 208511.45 9.8749351 9.8749351 Loop time of 28.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.981 ns/day, 8.050 hours/ns, 34.505 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.546 | 28.546 | 28.546 | 0.0 | 98.50 Neigh | 0.2011 | 0.2011 | 0.2011 | 0.0 | 0.69 Comm | 0.070279 | 0.070279 | 0.070279 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13064 | 0.13064 | 0.13064 | 0.0 | 0.45 Other | | 0.03367 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788572 ave 788572 max 788572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788572 Ave neighs/atom = 394.286 Neighbor list builds = 8 Dangerous builds = 0 208518.753253085 LAMMPS calculation completed